5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

C20H27ClN2O6 — CID 19068147

IUPAC5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2COc3c(C(=O)O)cc(Cl)c(N)c3O2)CC1
InChIInChI=1S/C20H27ClN2O6/c1-20(2,3)29-19(26)23-6-4-11(5-7-23)8-12-10-27-16-13(18(24)25)9-14(21)15(22)17(16)28-12/h9,11-12H,4-8,10,22H2,1-3H3,(H,24,25)
InChIKeyUDMUFPWWQQSOMJ-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.80
Rot. Bonds3

About 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (PubChem CID 19068147) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
PubChem CID19068147
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Name5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2COc3c(C(=O)O)cc(Cl)c(N)c3O2)CC1
InChIInChI=1S/C20H27ClN2O6/c1-20(2,3)29-19(26)23-6-4-11(5-7-23)8-12-10-27-16-13(18(24)25)9-14(21)15(22)17(16)28-12/h9,11-12H,4-8,10,22H2,1-3H3,(H,24,25)
InChIKeyUDMUFPWWQQSOMJ-UHFFFAOYSA-N
XLogP3.80
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid with MolForge

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Related Compounds

5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 69401716
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128492

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The IUPAC name of 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (CID 19068147) is 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.
What is the SMILES notation for 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The canonical SMILES for 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CC2COc3c(C(=O)O)cc(Cl)c(N)c3O2)CC1.
What is the InChIKey of 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The InChIKey is UDMUFPWWQQSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6/c1-20(2,3)29-19(26)23-6-4-11(5-7-23)8-12-10-27-16-13(18(24)25)9-14(21)15(22)17(16)28-12/h9,11-12H,4-8,10,22H2,1-3H3,(H,24,25).
What are the key properties of 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid has a molecular weight of 426.90 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is sourced from PubChem (CID 19068147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).